2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole

• ChemBase编号: 25187
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1c([nH]c2c1cccc2)CC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3/c1-2-6-12-11(5-1)15-13(16-12)8-10-4-3-7-14-9-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
• InChIKey: ZXNJYJAWLLYPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• 别名: 2-(Piperidin-3-ylmethyl)-1H-benzimidazole; 2-(Piperidin-3-ylmethyl)-1H-benzimidazole

登记号

• CAS号: 933738-45-5
• MDL号: MFCD09864417
• PubChem SID: 160988494
• PubChem CID: 43818993

理论计算性质

• Acid pKa: 12.519563
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.986237
• LogD (pH = 7.4): -0.9217148
• Log P: 1.7527019
• 摩尔折射率: 64.3389 cm^3
• 极化性: 26.46944 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C13H17N3

详细说明

Sigma Aldrich - CBR00593

Other Notes
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